3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C26H26ClN5OS — CID 142391879

About 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 142391879) has the molecular formula C26H26ClN5OS and a molecular weight of 492.05 g/mol. Its IUPAC name is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 142391879
• Molecular Formula: C26H26ClN5OS
• Molecular Weight: 492.05 g/mol
• Exact Mass: 491.15
• IUPAC Name: 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cccc(-c3cnncn3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
• InChI: InChI=1S/C26H26ClN5OS/c1-28-19-9-11-20(12-10-19)32(26(33)25-24(27)21-7-2-3-8-23(21)34-25)15-17-5-4-6-18(13-17)22-14-30-31-16-29-22/h2-8,13-14,16,19-20,28H,9-12,15H2,1H3
• InChIKey: JQZLNMPCIJMCJV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.05
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 142391879) is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3cnncn3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is JQZLNMPCIJMCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5OS/c1-28-19-9-11-20(12-10-19)32(26(33)25-24(27)21-7-2-3-8-23(21)34-25)15-17-5-4-6-18(13-17)22-14-30-31-16-29-22/h2-8,13-14,16,19-20,28H,9-12,15H2,1H3.

What are the key properties of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 492.05 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142391879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).